7,18-di(heptan-3-yl)-19-hydroxy-14,26-bis(trifluoromethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,8,17-trione

C40H38F6N2O4 — CID 130387271

IUPAC7,18-di(heptan-3-yl)-19-hydroxy-14,26-bis(trifluoromethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,8,17-trione
SMILESCCCCC(CC)N1C(=O)c2ccc3c4c(C(F)(F)F)cc5c6c(ccc(c7c(C(F)(F)F)cc(c2c37)C1=O)c64)C(O)N(C(CC)CCCC)C5=O
InChIInChI=1S/C40H38F6N2O4/c1-5-9-11-19(7-3)47-35(49)23-15-13-21-32-28(40(44,45)46)18-26-30-24(36(50)48(38(26)52)20(8-4)12-10-6-2)16-14-22(34(30)32)31-27(39(41,42)43)17-25(37(47)51)29(23)33(21)31/h13-20,35,49H,5-12H2,1-4H3
InChIKeyADBYPINQTNGAHG-UHFFFAOYSA-N
MW724.74 g/mol
LogP10.76
Rot. Bonds10

About 7,18-di(heptan-3-yl)-19-hydroxy-14,26-bis(trifluoromethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,8,17-trione

7,18-di(heptan-3-yl)-19-hydroxy-14,26-bis(trifluoromethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,8,17-trione (PubChem CID 130387271) has the molecular formula C40H38F6N2O4 and a molecular weight of 724.74 g/mol. Its IUPAC name is 7,18-di(heptan-3-yl)-19-hydroxy-14,26-bis(trifluoromethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,8,17-trione.

Molecular Properties

Compound Name7,18-di(heptan-3-yl)-19-hydroxy-14,26-bis(trifluoromethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,8,17-trione
PubChem CID130387271
Molecular FormulaC40H38F6N2O4
Molecular Weight724.74 g/mol
Exact Mass724.27
IUPAC Name7,18-di(heptan-3-yl)-19-hydroxy-14,26-bis(trifluoromethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,8,17-trione
SMILESCCCCC(CC)N1C(=O)c2ccc3c4c(C(F)(F)F)cc5c6c(ccc(c7c(C(F)(F)F)cc(c2c37)C1=O)c64)C(O)N(C(CC)CCCC)C5=O
InChIInChI=1S/C40H38F6N2O4/c1-5-9-11-19(7-3)47-35(49)23-15-13-21-32-28(40(44,45)46)18-26-30-24(36(50)48(38(26)52)20(8-4)12-10-6-2)16-14-22(34(30)32)31-27(39(41,42)43)17-25(37(47)51)29(23)33(21)31/h13-20,35,49H,5-12H2,1-4H3
InChIKeyADBYPINQTNGAHG-UHFFFAOYSA-N
XLogP10.76
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.74
LogP ≤ 510.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,18-di(heptan-3-yl)-19-hydroxy-14,26-bis(trifluoromethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,8,17-trione?
The IUPAC name of 7,18-di(heptan-3-yl)-19-hydroxy-14,26-bis(trifluoromethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,8,17-trione (CID 130387271) is 7,18-di(heptan-3-yl)-19-hydroxy-14,26-bis(trifluoromethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,8,17-trione.
What is the SMILES notation for 7,18-di(heptan-3-yl)-19-hydroxy-14,26-bis(trifluoromethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,8,17-trione?
The canonical SMILES for 7,18-di(heptan-3-yl)-19-hydroxy-14,26-bis(trifluoromethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,8,17-trione is CCCCC(CC)N1C(=O)c2ccc3c4c(C(F)(F)F)cc5c6c(ccc(c7c(C(F)(F)F)cc(c2c37)C1=O)c64)C(O)N(C(CC)CCCC)C5=O.
What is the InChIKey of 7,18-di(heptan-3-yl)-19-hydroxy-14,26-bis(trifluoromethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,8,17-trione?
The InChIKey is ADBYPINQTNGAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F6N2O4/c1-5-9-11-19(7-3)47-35(49)23-15-13-21-32-28(40(44,45)46)18-26-30-24(36(50)48(38(26)52)20(8-4)12-10-6-2)16-14-22(34(30)32)31-27(39(41,42)43)17-25(37(47)51)29(23)33(21)31/h13-20,35,49H,5-12H2,1-4H3.
What are the key properties of 7,18-di(heptan-3-yl)-19-hydroxy-14,26-bis(trifluoromethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,8,17-trione?
7,18-di(heptan-3-yl)-19-hydroxy-14,26-bis(trifluoromethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,8,17-trione has a molecular weight of 724.74 g/mol, XLogP of 10.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-di(heptan-3-yl)-19-hydroxy-14,26-bis(trifluoromethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-6,8,17-trione is sourced from PubChem (CID 130387271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).